2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide

C16H18BrN3O — CID 114883137

IUPAC2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
SMILESCc1ccccc1CN(C)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C16H18BrN3O/c1-11-6-3-4-7-12(11)10-20(2)14-9-5-8-13(17)15(14)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyILTHGMDFCJCMBT-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.49
Rot. Bonds4

About 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide

2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide (PubChem CID 114883137) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
PubChem CID114883137
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
SMILESCc1ccccc1CN(C)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C16H18BrN3O/c1-11-6-3-4-7-12(11)10-20(2)14-9-5-8-13(17)15(14)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyILTHGMDFCJCMBT-UHFFFAOYSA-N
XLogP3.49
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine
CID 166548162
1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine
CID 174030834
2-[(2-Bromophenyl)methyl-methylamino]-5-fluorobenzenecarboximidamide
CID 63673401
4-[(2-bromophenyl)methyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76903776
3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979383
3-[(2-bromo-4-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979396
4-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979421
4-[(2-bromo-4-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979573
2-[(N,2-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994441
5-fluoro-N'-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
CID 77004379
2-[(4-bromophenyl)methyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004470
2-[(3-bromophenyl)methyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004471

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide (CID 114883137) is 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide is Cc1ccccc1CN(C)c1cccc(Br)c1/C(N)=N/O.
What is the InChIKey of 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide?
The InChIKey is ILTHGMDFCJCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-6-3-4-7-12(11)10-20(2)14-9-5-8-13(17)15(14)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19).
What are the key properties of 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide?
2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 114883137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).